Drug Information

Drug ID:  NPD517
Drug Name:  MDL-101002
Molecular Formula:  C11H13NO
Canonical SMILES:  O=N1=Cc2ccccc2CC1(C)C
Standard InCHI:  InChI=1S/C11H13NO/c1-11(2)7-9-5-3-4-6-10(9)8-12(11)13/h3-6,8H,7H2,1-2H3
Standard InCHIKey:  QBKAFPLMDWRACW-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD517

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7558 NPC121708
Intermediate Similarity 0.7558 NPC125144
Intermediate Similarity 0.7273 NPC244738
Intermediate Similarity 0.7172 NPC226438
Intermediate Similarity 0.7129 NPC161972
Intermediate Similarity 0.7129 NPC303045
Intermediate Similarity 0.7113 NPC471638
Intermediate Similarity 0.7053 NPC104070
Intermediate Similarity 0.701 NPC203076
Intermediate Similarity 0.7 NPC113000
Intermediate Similarity 0.7 NPC112609
Intermediate Similarity 0.7 NPC122327
Remote Similarity 0.6957 NPC290638
Remote Similarity 0.6939 NPC473031
Remote Similarity 0.6923 NPC276699
Remote Similarity 0.69 NPC316108
Remote Similarity 0.6869 NPC12429
Remote Similarity 0.6854 NPC229235
Remote Similarity 0.6848 NPC139658
Remote Similarity 0.6832 NPC470926
Remote Similarity 0.6827 NPC472258
Remote Similarity 0.6827 NPC311242
Remote Similarity 0.6813 NPC299134
Remote Similarity 0.68 NPC470877
Remote Similarity 0.6774 NPC325662
Remote Similarity 0.6774 NPC98269
Remote Similarity 0.6771 NPC14326
Remote Similarity 0.6739 NPC98976
Remote Similarity 0.6733 NPC78041
Remote Similarity 0.6733 NPC209764
Remote Similarity 0.6733 NPC121872
Remote Similarity 0.6733 NPC74936
Remote Similarity 0.6733 NPC159178
Remote Similarity 0.6733 NPC141139
Remote Similarity 0.6733 NPC471307
Remote Similarity 0.6706 NPC310758
Remote Similarity 0.6706 NPC238023
Remote Similarity 0.6667 NPC258046
Remote Similarity 0.6667 NPC245259
Remote Similarity 0.6667 NPC231986
Remote Similarity 0.6667 NPC155172
Remote Similarity 0.6667 NPC271642
Remote Similarity 0.6633 NPC133162
Remote Similarity 0.6628 NPC71009
Remote Similarity 0.6606 NPC275467
Remote Similarity 0.66 NPC60408
Remote Similarity 0.6571 NPC25565
Remote Similarity 0.6566 NPC3210
Remote Similarity 0.6556 NPC200936
Remote Similarity 0.6556 NPC213570
Remote Similarity 0.6556 NPC246822
Remote Similarity 0.6556 NPC139416
Remote Similarity 0.6538 NPC471309
Remote Similarity 0.6531 NPC474088
Remote Similarity 0.6531 NPC119677
Remote Similarity 0.6526 NPC12857
Remote Similarity 0.6517 NPC6107
Remote Similarity 0.6512 NPC135924
Remote Similarity 0.6509 NPC475439
Remote Similarity 0.6509 NPC473501
Remote Similarity 0.6489 NPC110264
Remote Similarity 0.6484 NPC219246
Remote Similarity 0.6481 NPC469457
Remote Similarity 0.6477 NPC291066
Remote Similarity 0.6476 NPC329430
Remote Similarity 0.6476 NPC58674
Remote Similarity 0.6437 NPC29680
Remote Similarity 0.6437 NPC66517
Remote Similarity 0.6436 NPC198747
Remote Similarity 0.6422 NPC318154
Remote Similarity 0.6413 NPC193578
Remote Similarity 0.6413 NPC39799
Remote Similarity 0.6413 NPC226999
Remote Similarity 0.6413 NPC158028
Remote Similarity 0.6413 NPC135433
Remote Similarity 0.6413 NPC87099
Remote Similarity 0.6413 NPC1008
Remote Similarity 0.6413 NPC280135
Remote Similarity 0.6408 NPC172128
Remote Similarity 0.6404 NPC113837
Remote Similarity 0.6404 NPC289915
Remote Similarity 0.6396 NPC211551
Remote Similarity 0.6381 NPC322040
Remote Similarity 0.6379 NPC187036
Remote Similarity 0.6373 NPC262393
Remote Similarity 0.6364 NPC21211
Remote Similarity 0.6364 NPC88566
Remote Similarity 0.6364 NPC113670
Remote Similarity 0.6353 NPC65873
Remote Similarity 0.6353 NPC300345
Remote Similarity 0.6353 NPC212114
Remote Similarity 0.6353 NPC120441
Remote Similarity 0.6344 NPC54269
Remote Similarity 0.6333 NPC267443
Remote Similarity 0.6322 NPC246588
Remote Similarity 0.6322 NPC150196
Remote Similarity 0.6322 NPC54368
Remote Similarity 0.6322 NPC248705
Remote Similarity 0.6322 NPC210849
Remote Similarity 0.6304 NPC72670
Remote Similarity 0.6304 NPC251490
Remote Similarity 0.6304 NPC263385
Remote Similarity 0.63 NPC169016
Remote Similarity 0.6292 NPC198023
Remote Similarity 0.6292 NPC32312
Remote Similarity 0.6273 NPC239854
Remote Similarity 0.625 NPC78154
Remote Similarity 0.625 NPC474559
Remote Similarity 0.625 NPC476160
Remote Similarity 0.6239 NPC12730
Remote Similarity 0.6239 NPC323726
Remote Similarity 0.6235 NPC198841
Remote Similarity 0.6235 NPC269586
Remote Similarity 0.6226 NPC7067
Remote Similarity 0.6222 NPC178527
Remote Similarity 0.6214 NPC325441
Remote Similarity 0.6211 NPC307195
Remote Similarity 0.6207 NPC147062
Remote Similarity 0.6204 NPC33168
Remote Similarity 0.6195 NPC473498
Remote Similarity 0.6195 NPC274089
Remote Similarity 0.6195 NPC191215
Remote Similarity 0.618 NPC45756
Remote Similarity 0.618 NPC50266
Remote Similarity 0.617 NPC1901
Remote Similarity 0.6161 NPC224610
Remote Similarity 0.6161 NPC113326
Remote Similarity 0.6161 NPC194390
Remote Similarity 0.6161 NPC88267
Remote Similarity 0.6132 NPC265521
Remote Similarity 0.6118 NPC277704
Remote Similarity 0.6118 NPC149436
Remote Similarity 0.6111 NPC471319
Remote Similarity 0.6111 NPC471320
Remote Similarity 0.6105 NPC96835
Remote Similarity 0.6105 NPC258492
Remote Similarity 0.6095 NPC258627
Remote Similarity 0.6092 NPC114327
Remote Similarity 0.6092 NPC36357
Remote Similarity 0.6092 NPC8235
Remote Similarity 0.6092 NPC64270
Remote Similarity 0.6087 NPC153690
Remote Similarity 0.6082 NPC249018
Remote Similarity 0.6082 NPC3190
Remote Similarity 0.6075 NPC469330
Remote Similarity 0.6071 NPC471317
Remote Similarity 0.6071 NPC471310
Remote Similarity 0.6071 NPC202613
Remote Similarity 0.6068 NPC275410
Remote Similarity 0.6067 NPC22786
Remote Similarity 0.6061 NPC475573
Remote Similarity 0.6061 NPC475289
Remote Similarity 0.6061 NPC192623
Remote Similarity 0.6058 NPC30445
Remote Similarity 0.6053 NPC327481
Remote Similarity 0.605 NPC118202
Remote Similarity 0.605 NPC33742
Remote Similarity 0.6036 NPC474582
Remote Similarity 0.6033 NPC192209
Remote Similarity 0.6023 NPC169110
Remote Similarity 0.6022 NPC473206
Remote Similarity 0.6019 NPC108339
Remote Similarity 0.6019 NPC256452
Remote Similarity 0.6 NPC176858
Remote Similarity 0.5981 NPC473661
Remote Similarity 0.5981 NPC108800
Remote Similarity 0.5966 NPC314141
Remote Similarity 0.5966 NPC296163
Remote Similarity 0.5965 NPC474695
Remote Similarity 0.5963 NPC3371
Remote Similarity 0.5962 NPC305602
Remote Similarity 0.5962 NPC17497
Remote Similarity 0.596 NPC159661
Remote Similarity 0.5948 NPC164802
Remote Similarity 0.5948 NPC77294
Remote Similarity 0.5943 NPC191444
Remote Similarity 0.5935 NPC143603
Remote Similarity 0.5935 NPC91958
Remote Similarity 0.5929 NPC178902
Remote Similarity 0.5929 NPC164859
Remote Similarity 0.5926 NPC246757
Remote Similarity 0.5926 NPC291070
Remote Similarity 0.592 NPC109151
Remote Similarity 0.5917 NPC205652
Remote Similarity 0.5913 NPC45033
Remote Similarity 0.5913 NPC231705
Remote Similarity 0.5902 NPC313449
Remote Similarity 0.59 NPC315216
Remote Similarity 0.5889 NPC200745
Remote Similarity 0.5878 NPC476570
Remote Similarity 0.5868 NPC288232
Remote Similarity 0.5862 NPC142297
Remote Similarity 0.5859 NPC66270
Remote Similarity 0.5859 NPC255345
Remote Similarity 0.5859 NPC245896
Remote Similarity 0.5856 NPC322598
Remote Similarity 0.5854 NPC264580
Remote Similarity 0.5854 NPC220698
Remote Similarity 0.5847 NPC474149
Remote Similarity 0.5847 NPC319579

Drug Structure

External Identifiers

TTD   DIB016462
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  175.10
ALogP  0.7229
MLogP  2.45
XLogP  3.184
HDA  0
HBD  0
Rotatable Bonds  2
TPSA  28.75
RO5 Violation  0